15-(4-tert-butylphenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaen-26-one

C35H27BN2O — CID 169293214

IUPAC15-(4-tert-butylphenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaen-26-one
SMILESCC(C)(C)c1ccc(N2c3ccccc3B3c4ccccc4-n4c(=O)c5ccccc5c5ccc2c3c54)cc1
InChIInChI=1S/C35H27BN2O/c1-35(2,3)22-16-18-23(19-17-22)37-29-14-8-6-12-27(29)36-28-13-7-9-15-30(28)38-33-25(20-21-31(37)32(33)36)24-10-4-5-11-26(24)34(38)39/h4-21H,1-3H3
InChIKeyFAXZIRPAHASZBT-UHFFFAOYSA-N
MW502.43 g/mol
LogP6.05
Rot. Bonds1

About 15-(4-tert-butylphenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaen-26-one

15-(4-tert-butylphenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaen-26-one (PubChem CID 169293214) has the molecular formula C35H27BN2O and a molecular weight of 502.43 g/mol. Its IUPAC name is 15-(4-tert-butylphenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaen-26-one.

Molecular Properties

Compound Name15-(4-tert-butylphenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaen-26-one
PubChem CID169293214
Molecular FormulaC35H27BN2O
Molecular Weight502.43 g/mol
Exact Mass502.22
IUPAC Name15-(4-tert-butylphenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaen-26-one
SMILESCC(C)(C)c1ccc(N2c3ccccc3B3c4ccccc4-n4c(=O)c5ccccc5c5ccc2c3c54)cc1
InChIInChI=1S/C35H27BN2O/c1-35(2,3)22-16-18-23(19-17-22)37-29-14-8-6-12-27(29)36-28-13-7-9-15-30(28)38-33-25(20-21-31(37)32(33)36)24-10-4-5-11-26(24)34(38)39/h4-21H,1-3H3
InChIKeyFAXZIRPAHASZBT-UHFFFAOYSA-N
XLogP6.05
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.43
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15-(4-tert-butylphenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaen-26-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-tert-butyl-15-(2,3,4,5,6-pentadeuteriophenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one
CID 169293259
19-phenyl-14,19,26-triaza-1-boranonacyclo[16.14.2.12,6.07,12.015,33.020,25.026,34.027,32.014,35]pentatriaconta-2(35),3,5,7,9,11,15(33),16,18(34),20,22,24,27,29,31-pentadecaen-13-one
CID 169293236
23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
CID 157259046
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171740710
4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153497436
5,11-ditert-butyl-15-phenyl-1,8,15-triazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2(7),3,5,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one
CID 170292891
9,16,34,41-tetraphenyl-1,5,16,34-tetraza-23,27-diboratridecacyclo[25.17.2.212,15.02,26.04,24.05,13.06,11.014,23.017,22.028,33.035,46.038,45.039,44]octatetraconta-2(26),3,6(11),7,9,12,14,17,19,21,24,28,30,32,35(46),36,38(45),39(44),40,42,47-henicosaene
CID 167378373
11,39-ditert-butyl-15,35-bis(4-tert-butylphenyl)-21,25,29-triphenyl-15,21,25,29,35-pentaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene
CID 161393837
4,18-bis(4-tert-butylphenyl)-8,14-bis[4-(4-tert-butylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 167381263
8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 177276734
5,17-dibromo-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 169018508
8-phenyl-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 171740535

Frequently Asked Questions

What is the IUPAC name of 15-(4-tert-butylphenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaen-26-one?
The IUPAC name of 15-(4-tert-butylphenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaen-26-one (CID 169293214) is 15-(4-tert-butylphenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaen-26-one.
What is the SMILES notation for 15-(4-tert-butylphenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaen-26-one?
The canonical SMILES for 15-(4-tert-butylphenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaen-26-one is CC(C)(C)c1ccc(N2c3ccccc3B3c4ccccc4-n4c(=O)c5ccccc5c5ccc2c3c54)cc1.
What is the InChIKey of 15-(4-tert-butylphenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaen-26-one?
The InChIKey is FAXZIRPAHASZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27BN2O/c1-35(2,3)22-16-18-23(19-17-22)37-29-14-8-6-12-27(29)36-28-13-7-9-15-30(28)38-33-25(20-21-31(37)32(33)36)24-10-4-5-11-26(24)34(38)39/h4-21H,1-3H3.
What are the key properties of 15-(4-tert-butylphenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaen-26-one?
15-(4-tert-butylphenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaen-26-one has a molecular weight of 502.43 g/mol, XLogP of 6.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-tert-butylphenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaen-26-one is sourced from PubChem (CID 169293214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).